1-ethyl-N-[(3-hydroxyphenyl)carbamothioyl]pyrazole-4-carboxamide

C13H14N4O2S — CID 842080

IUPAC1-ethyl-N-[(3-hydroxyphenyl)carbamothioyl]pyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NC(=S)Nc2cccc(O)c2)cn1
InChIInChI=1S/C13H14N4O2S/c1-2-17-8-9(7-14-17)12(19)16-13(20)15-10-4-3-5-11(18)6-10/h3-8,18H,2H2,1H3,(H2,15,16,19,20)
InChIKeyWGTGFAJVLXAINF-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.74
Rot. Bonds3

About 1-ethyl-N-[(3-hydroxyphenyl)carbamothioyl]pyrazole-4-carboxamide

1-ethyl-N-[(3-hydroxyphenyl)carbamothioyl]pyrazole-4-carboxamide (PubChem CID 842080) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 1-ethyl-N-[(3-hydroxyphenyl)carbamothioyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(3-hydroxyphenyl)carbamothioyl]pyrazole-4-carboxamide
PubChem CID842080
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name1-ethyl-N-[(3-hydroxyphenyl)carbamothioyl]pyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NC(=S)Nc2cccc(O)c2)cn1
InChIInChI=1S/C13H14N4O2S/c1-2-17-8-9(7-14-17)12(19)16-13(20)15-10-4-3-5-11(18)6-10/h3-8,18H,2H2,1H3,(H2,15,16,19,20)
InChIKeyWGTGFAJVLXAINF-UHFFFAOYSA-N
XLogP1.74
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(3-hydroxyphenyl)carbamothioyl]pyrazole-4-carboxamide?
The IUPAC name of 1-ethyl-N-[(3-hydroxyphenyl)carbamothioyl]pyrazole-4-carboxamide (CID 842080) is 1-ethyl-N-[(3-hydroxyphenyl)carbamothioyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(3-hydroxyphenyl)carbamothioyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-ethyl-N-[(3-hydroxyphenyl)carbamothioyl]pyrazole-4-carboxamide is CCn1cc(C(=O)NC(=S)Nc2cccc(O)c2)cn1.
What is the InChIKey of 1-ethyl-N-[(3-hydroxyphenyl)carbamothioyl]pyrazole-4-carboxamide?
The InChIKey is WGTGFAJVLXAINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-2-17-8-9(7-14-17)12(19)16-13(20)15-10-4-3-5-11(18)6-10/h3-8,18H,2H2,1H3,(H2,15,16,19,20).
What are the key properties of 1-ethyl-N-[(3-hydroxyphenyl)carbamothioyl]pyrazole-4-carboxamide?
1-ethyl-N-[(3-hydroxyphenyl)carbamothioyl]pyrazole-4-carboxamide has a molecular weight of 290.35 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(3-hydroxyphenyl)carbamothioyl]pyrazole-4-carboxamide is sourced from PubChem (CID 842080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).